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L-Phenylalanine, Methyl Ester
CAS: 2577-90-4 | C10H13NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2577-90-4
Molecular Formula:
C10H13NO2
Molecular Mass:
179.22 g/mol
Names and Synonyms:
L-Phenylalanine, Methyl Ester
L-Phenylalanine, methyl ester
Alanine, phenyl-, methyl ester, L-
Phenylalanine methyl ester
L-β-Phenyl-α-alanine methyl ester
(+)-L-Phenylalanine methyl ester
Methyl phenylalaninate
Methyl L-phenylalaninate
(S)-Phenylalanine methyl ester
Methyl (S)-phenylalaninate
O-Methyl-L-phenylalanine
(S)-Methyl 2-amino-3-phenylpropanoate
Methyl L-2-amino-3-phenylpropanoate
Methyl 2-amino-3-phenylpropanoate
(S)-2-Amino-3-phenylpropionic acid methyl ester
L-Phenylalanine methyl ester
Methyl (2S)-2-amino-3-phenylpropanoate
Identifiers:
SMILES:
COC(=O)[C@@H](N)Cc1ccccc1
InChI:
InChI=1S/C10H13NO2/c1-13-10(12)9(11)7-8-5-3-2-4-6-8/h2-6,9H,7,11H2,1H3/t9-/m0/s1
Key Properties
Boiling Point
84 °C @ Press: 0.25 Torr
CAS Common Chemistry
Melting Point
131-133 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 179.22 g/mol | CAS Common Chemistry |
| 179.21900000000002 g/mol | RDKit | |
| 179.094628656 g/mol | RDKit | |
| Boiling Point | 84 °C @ Press: 0.25 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C(N)CC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H13NO2/c1-13-10(12)9(11)7-8-5-3-2-4-6-8/h2-6,9H,7,11H2,1H3/t9-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VSDUZFOSJDMAFZ-VIFPVBQESA-N | CAS Common Chemistry |
| Melting Point | 131-133 °C | CAS Common Chemistry |
| Name | L-Phenylalanine, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.32 Ų | RDKit |
| LogP | 0.7293999999999993 | RDKit |
| Molar Refractivity | 50.13740000000003 | RDKit |
